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1. calc-ir-spectra-from-lammps calc-ir-spectra-from-lammps Public

   This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.

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2. basic_simulation_training basic_simulation_training Public

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   A document for the Living Journal of Computational Molecular Science (LiveCoMS) which describes basic training for molecular simulations (oriented towards molecular dynamics (MD)), providing some t…

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3. calc-VACF-from-lammps calc-VACF-from-lammps Public

   Calculates the velocity autocorrelation function from a LAMMPS dump file

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4. dotfiles dotfiles Public

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5. gibbs-ensemble-c gibbs-ensemble-c Public

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6. BTW-FF BTW-FF Public

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